Imiprothrin_RS_CONF130_gas

Title:	Imiprothrin_RS_CONF130_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411641
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RS_CONF130_gas
O	0.246450	1.077328	-0.552720
O	1.838317	1.264266	1.013543
O	-1.707975	-0.033706	1.834504
O	-2.750441	2.646719	-1.702132
N	-1.917540	1.487766	0.122769
N	-3.989518	1.091059	-0.537990
C	3.530530	-0.611361	-0.774972
C	2.667347	-1.550788	0.005759
C	2.033789	-0.377399	-0.727659
C	4.053322	-1.098316	-2.106581
C	4.494200	0.303247	-0.061376
C	2.676084	-1.634029	1.489845
C	1.413522	0.729574	0.026808
C	3.609527	-2.268271	2.199428
C	3.520213	-2.357535	3.692772
C	4.799606	-2.942309	1.588066
C	-0.585798	2.003569	0.116980
C	-2.340772	0.478599	0.955350
C	-2.885773	1.832969	-0.828949
C	-3.759426	0.157483	0.529440
C	-5.156823	1.064363	-1.377153
C	-5.298040	-0.199791	-2.096171
C	-5.413607	-1.249934	-2.663815
H	2.461731	-2.498110	-0.487896
H	1.492373	-0.636072	-1.629935
H	4.982874	-1.655454	-1.972501
H	3.344621	-1.755625	-2.612201
H	4.263220	-0.260761	-2.774025
H	4.651671	1.218764	-0.634101
H	4.167579	0.579246	0.935650
H	5.460726	-0.196644	0.029442
H	1.843723	-1.186211	2.021120
H	4.403445	-1.920595	4.165379
H	2.643129	-1.841095	4.079629
H	3.472054	-3.398160	4.023718
H	4.797871	-4.011486	1.815982
H	4.840653	-2.832313	0.505832
H	5.728043	-2.540038	2.000622
H	-0.249990	2.164981	1.139978
H	-0.587704	2.947874	-0.424946
H	-3.826725	-0.883508	0.197931
H	-4.450505	0.291861	1.366280
H	-5.080772	1.892150	-2.083390
H	-6.052579	1.241245	-0.774621
H	-5.513205	-2.175469	-3.177908

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C17	1.413880
O1	C13	1.348645
O2	C13	1.199997
O3	C18	1.198249
O4	C19	1.201230
N5	C17	1.428154
N5	C19	1.400860
N5	C18	1.375040
N6	C19	1.361375
N6	C21	1.437883
N6	C20	1.436633
C7	C11	1.508107
C7	C10	1.511165
C7	C9	1.515655
C7	C8	1.495710
C8	C12	1.486444
C8	C9	1.521887
C8	H24	1.087838
C9	C13	1.476259
C9	H25	1.083580
C10	H26	1.091992
C10	H28	1.091346
C10	H27	1.090855
C11	H30	1.084858
C11	H31	1.091930
C11	H29	1.091321
C12	H32	1.084260
C12	C14	1.333074
C14	C15	1.498673
C14	C16	1.498125
C15	H33	1.092874
C15	H34	1.088873
C15	H35	1.093044
C16	H38	1.092712
C16	H36	1.093201
C16	H37	1.088584
C17	H40	1.088760
C17	H39	1.088736
C18	C20	1.515617
C20	H42	1.093594
C20	H41	1.094573
C21	C22	1.461169
C21	H43	1.090773
C21	H44	1.093943
C22	C23	1.199323
C23	H45	1.063403

Total SCF energy

	Value	Units
Total Energy	-1071.51555529	Eh
Nuclear Repulsion	1925.09666709	Eh
Electronic Energy	-2996.61222238	Eh
One Electron Energy	-5282.44799851	Eh
Two Electron Energy	2285.83577613	Eh
Potential Energy	-2138.45529086	Eh
Kinetic Energy	1066.93973557	Eh
Virial Ratio	2.00428873
Dispersion correction	-0.021297798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.65081	-31.56528	-0.91447
y	-16.61867	15.77592	-0.84275
z	4.77525	-5.14689	-0.37163
μ [Debye]			3.29906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51555529	Eh
Final Single Point Energy	-1071.53685309
Nuclear Repulsion	1925.09666709	Eh
Dispersion correction	-0.021297798	Eh

Report data

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